mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3
values | is_li_containing bool 2
classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2
classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-258 | [
"V",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 24 | 2 | [
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.125,
0.875
... | {
"a": 7.33480167388916,
"b": 7.33480167388916,
"c": 7.33480167388916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ZrV2 | hard_negative | false | null | 0 | 0.083385 | 0.083385 | true | [
"metallic"
] | null |
mp-2628 | [
"Co",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.375,
0.875,
0.625
... | {
"a": 7.14278507232666,
"b": 7.14278507232666,
"c": 7.14278507232666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | DyCo2 | hard_negative | false | null | 0 | 0 | -0.183221 | true | [
"metallic"
] | null |
mp-2665 | [
"Ru",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24 | 2 | [
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.625,
0.125,
0.625
... | {
"a": 7.666285991668701,
"b": 7.666285991668701,
"c": 7.666285991668701,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PrRu2 | hard_negative | false | null | 0 | 0.003174 | -0.09245 | true | [
"metallic"
] | null |
mp-2674 | [
"Y",
"Pt"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.625,
0.375,
0.875
... | {
"a": 7.650789260864258,
"b": 7.650789260864258,
"c": 7.650789260864258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YPt2 | hard_negative | false | null | 0 | 0.024211 | -1.187274 | true | [
"metallic"
] | null |
mp-2676 | [
"Be",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.125,
0.875
... | {
"a": 6.5117316246032715,
"b": 6.5117316246032715,
"c": 6.5117316246032715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TaBe2 | hard_negative | false | null | 0 | 0.035414 | -0.185841 | true | [
"metallic"
] | null |
mp-2679804 | [
"N",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.125,
0.125,
0.125
... | {
"a": 8.5849027633667,
"b": 8.5849027633667,
"c": 8.5849027633667,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | WN2 | general_inorganic | false | null | 0.6628 | 0.063144 | -0.401277 | false | null | null |
mp-2694 | [
"Al",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.625,
0.125,
0.125
... | {
"a": 8.128928184509277,
"b": 8.128928184509277,
"c": 8.128928184509277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LaAl2 | hard_negative | false | null | 0 | 0 | -0.544782 | true | [
"metallic"
] | null |
mp-2708 | [
"Ni",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.375,
0.125
... | {
"a": 7.3062920570373535,
"b": 7.3062920570373535,
"c": 7.3062920570373535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LaNi2 | hard_negative | false | null | 0 | 0.023639 | -0.318948 | true | [
"metallic"
] | null |
mp-2720 | [
"Nd",
"Pt"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.875,
0.125,
0.875
... | {
"a": 7.760632038116455,
"b": 7.760632038116455,
"c": 7.760632038116455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NdPt2 | hard_negative | false | null | 0 | 0 | -1.037991 | true | [
"metallic"
] | null |
mp-2725 | [
"Tb",
"Ir"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.875,
0.125,
0.875
... | {
"a": 7.5520339012146,
"b": 7.5520339012146,
"c": 7.5520339012146,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TbIr2 | hard_negative | false | null | 0 | 0 | -0.817562 | true | [
"metallic"
] | null |
mp-2749 | [
"Be",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 24 | 2 | [
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.375,
0.125,
0.875
... | {
"a": 6.437718868255615,
"b": 6.437718868255615,
"c": 6.437718868255615,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TiBe2 | hard_negative | false | null | 0 | 0 | -0.193783 | true | [
"metallic"
] | null |
mp-2754 | [
"Fe",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
... | 96 | 2 | [
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.75,
0.75,
0.9402368068695068
],
[
0.30976322293281555,
0.5,
0.5
],
[
0.6902368068695068,
0,
0
],
[
... | {
"a": 12.0431489944458,
"b": 12.0431489944458,
"c": 12.0431489944458,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Hf2Fe | hard_negative | false | null | 0 | 0 | -0.182481 | true | [
"metallic"
] | null |
mp-276 | [
"Ni",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.125,
0.625,
0.625
... | {
"a": 7.10868501663208,
"b": 7.10868501663208,
"c": 7.10868501663208,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TbNi2 | hard_negative | false | null | 0 | 0 | -0.43124 | true | [
"metallic"
] | null |
mp-2762 | [
"Y",
"Ir"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.875,
0.875
... | {
"a": 7.5494513511657715,
"b": 7.5494513511657715,
"c": 7.5494513511657715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YIr2 | hard_negative | false | null | 0 | 0 | -0.800697 | true | [
"metallic"
] | null |
mp-2769 | [
"Mn",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.875,
0.125
... | {
"a": 7.200441837310791,
"b": 7.200441837310791,
"c": 7.200441837310791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | HoMn2 | hard_negative | false | null | 0 | 0.12344 | 0.078003 | true | [
"metallic"
] | null |
mp-281 | [
"Co",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.375,
0.625,
0.375
... | {
"a": 7.064194202423096,
"b": 7.064194202423096,
"c": 7.064194202423096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YbCo2 | hard_negative | false | null | 0 | 0 | -0.222114 | true | [
"metallic"
] | null |
mp-2840 | [
"Ir",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.125,
0.375
... | {
"a": 7.468006134033203,
"b": 7.468006134033203,
"c": 7.468006134033203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PuIr2 | hard_negative | false | null | 0 | 0.129478 | 0.057136 | true | [
"metallic"
] | null |
mp-30067 | [
"Pd",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 104 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.375,
... | {
"a": 12.649264335632324,
"b": 12.649264335632324,
"c": 12.649264335632324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Te3Pd10 | hard_negative | false | null | 0 | 0.152957 | -0.100561 | true | [
"metallic"
] | null |
mp-30352 | [
"Na",
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47,
47,
47,
47,
47,
47,
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} | 227 | NaAg2 | hard_negative | false | null | 0 | 0 | -0.078583 | true | [
"metallic"
] | null |
mp-30430 | [
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} | 227 | Ba10Ga | hard_negative | false | null | 0 | 0.127367 | 0.055067 | true | [
"metallic"
] | null |
mp-30440 | [
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} | 227 | Be22Mo | hard_negative | false | null | 0 | 0.019973 | -0.052264 | true | [
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mp-30444 | [
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} | 227 | Be22W | hard_negative | false | null | 0 | 0.017619 | -0.041227 | true | [
"metallic"
] | null |
mp-30566 | [
"Ti",
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"alpha": 90,
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} | 227 | Ti2Co | hard_negative | false | null | 0 | 0.724629 | 0.453225 | true | [
"metallic"
] | null |
mp-30708 | [
"Ni",
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"alpha": 90,
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} | 227 | HfNi2 | hard_negative | false | null | 0 | 0.048184 | -0.469124 | true | [
"metallic"
] | null |
mp-30743 | [
"Tm",
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"alpha": 90,
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} | 227 | TmIr2 | hard_negative | false | null | 0 | 0 | -0.845227 | true | [
"metallic"
] | null |
mp-30764 | [
"Li",
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78,
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[
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[
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"alpha": 90,
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} | 227 | LiPt2 | hard_negative | true | 8 | 0 | 0.043333 | -0.495923 | true | [
"li",
"metallic"
] | null |
mp-30775 | [
"Mg",
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12,
12,
12,
12,
12,
12,
12
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[
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"alpha": 90,
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"gamma": 90
} | 227 | PrMg2 | hard_negative | false | null | 0 | 0.013873 | -0.08282 | true | [
"metallic"
] | null |
mp-30803 | [
"Ni",
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28,
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28,
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28,
28,
28,
28,
28,
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28
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 227 | PuNi2 | hard_negative | false | null | 0 | 0.439177 | 0.327781 | true | [
"metallic"
] | null |
mp-30822 | [
"Os",
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76,
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76,
76,
76,
76,
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76
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[
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"alpha": 90,
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"gamma": 90
} | 227 | PuOs2 | hard_negative | false | null | 0 | 0.527784 | 0.527784 | true | [
"metallic"
] | null |
mp-30861 | [
"Zn",
"Pu"
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30,
30,
30,
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"alpha": 90,
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} | 227 | PuZn2 | hard_negative | false | null | 0 | 0.039397 | -0.042852 | true | [
"metallic"
] | null |
mp-30865 | [
"Rh",
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
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45
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"alpha": 90,
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} | 227 | TmRh2 | hard_negative | false | null | 0 | 0 | -0.762662 | true | [
"metallic"
] | null |
mp-30888 | [
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... | 184 | 2 | [
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"alpha": 90,
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} | 227 | ZrZn22 | hard_negative | false | null | 0 | 0.01154 | -0.062809 | true | [
"metallic"
] | null |
mp-310 | [
"Co",
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... | {
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"alpha": 90,
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"gamma": 90
} | 227 | NpCo2 | hard_negative | false | null | 0 | 0 | -0.079578 | true | [
"metallic"
] | null |
mp-31184 | [
"Al",
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"alpha": 90,
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} | 227 | AlFe2 | hard_negative | false | null | 0 | 0.136713 | -0.104845 | true | [
"metallic"
] | null |
mp-318 | [
"Sr",
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] | 24 | 2 | [
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"alpha": 90,
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"gamma": 90
} | 227 | SrIr2 | hard_negative | false | null | 0 | 0 | -0.330071 | true | [
"metallic"
] | null |
mp-333 | [
"Fe",
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] | 24 | 2 | [
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} | 227 | HfFe2 | hard_negative | false | null | 0 | 0 | -0.346126 | true | [
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mp-336 | [
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} | 227 | SmCo2 | hard_negative | false | null | 0 | 0 | -0.078742 | true | [
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mp-339 | [
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} | 227 | UMn2 | hard_negative | false | null | 0 | 0.016174 | -0.029891 | true | [
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mp-391 | [
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} | 227 | HoAl2 | hard_negative | false | null | 0 | 0 | -0.581286 | true | [
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mp-400 | [
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} | 227 | NdAl2 | hard_negative | false | null | 0 | 0 | -0.558177 | true | [
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mp-410 | [
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} | 227 | YbPt2 | hard_negative | false | null | 0 | 0.064692 | -1.212787 | true | [
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mp-421 | [
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} | 227 | DyNi2 | hard_negative | false | null | 0 | 0 | -0.445473 | true | [
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mp-445 | [
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} | 227 | NdCo2 | hard_negative | false | null | 0 | 0.076625 | 0.058429 | true | [
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mp-472 | [
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} | 227 | UAl2 | hard_negative | false | null | 0 | 0.039401 | -0.240339 | true | [
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mp-474 | [
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} | 227 | ErFe2 | hard_negative | false | null | 0 | 0 | -0.120876 | true | [
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mp-476 | [
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} | 227 | Ge3N4 | general_inorganic | false | null | 1.9151 | 0.108686 | -0.083906 | false | null | null |
mp-480 | [
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"alpha": 90,
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} | 227 | ErPt2 | hard_negative | false | null | 0 | 0.073517 | -1.209713 | true | [
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mp-504097 | [
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} | 227 | CoO2 | hard_negative | false | null | 0 | 0.119696 | -0.952737 | true | [
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mp-504100 | [
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} | 227 | CuO2 | hard_negative | false | null | 0 | 0.190486 | -0.519412 | true | [
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mp-504110 | [
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"alpha": 90,
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} | 227 | WO2 | hard_negative | false | null | 0 | 0.48771 | -1.548956 | true | [
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mp-510430 | [
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} | 227 | Li13In3 | hard_negative | true | 104 | 0 | 0 | -0.255295 | true | [
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mp-514 | [
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"alpha": 90,
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} | 227 | HfZn2 | hard_negative | false | null | 0 | 0 | -0.278167 | true | [
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mp-529 | [
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"alpha": 90,
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} | 227 | SmMg2 | hard_negative | false | null | 0 | 0.01583 | -0.067482 | true | [
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mp-537 | [
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mp-540 | [
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} | 227 | ScFe2 | hard_negative | false | null | 0 | 0 | -0.273943 | true | [
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mp-540003 | [
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} | 227 | FeO2 | hard_negative | false | null | 0 | 0.320107 | -1.10247 | true | [
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mp-542488 | [
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} | 227 | MgCo | hard_negative | false | null | 0 | 0.028191 | 0.028191 | true | [
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mp-542633 | [
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} | 227 | GdCo2 | hard_negative | false | null | 0 | 1.630257 | 1.548743 | true | [
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mp-543019 | [
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} | 227 | GdNi2 | hard_negative | false | null | 0 | 0 | -0.413901 | true | [
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mp-546 | [
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} | 227 | HoRh2 | hard_negative | false | null | 0 | 0 | -0.747022 | true | [
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mp-548 | [
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} | 227 | NbCr2 | hard_negative | false | null | 0 | 0.154778 | 0.154778 | true | [
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mp-551 | [
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} | 227 | BaAl2 | hard_negative | false | null | 0 | 0.044321 | -0.198848 | true | [
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mp-556597 | [
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} | 227 | In3S4 | hard_negative | false | null | 0 | 0.072895 | -0.653458 | true | [
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mp-558 | [
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} | 227 | YMn2 | hard_negative | false | null | 0 | 0.161768 | 0.161768 | true | [
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mp-559450 | [
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} | 227 | FeF3 | general_inorganic | false | null | 3.1326 | 0.020455 | -2.628317 | false | [
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mp-563 | [
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} | 227 | C3N4 | general_inorganic | false | null | 0.8738 | 1.51188 | 1.51188 | false | null | null |
mp-567276 | [
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} | 227 | TaV2 | hard_negative | false | null | 0 | 0 | -0.110934 | true | [
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mp-568171 | [
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} | 227 | Nd2Al | hard_negative | false | null | 0 | 0.628969 | 0.324479 | true | [
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mp-568384 | [
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} | 227 | ScB2 | hard_negative | false | null | 0 | 0.907644 | 0.020848 | true | [
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mp-568430 | [
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} | 227 | BaRh2 | hard_negative | false | null | 0 | 0 | -0.090883 | true | [
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mp-568769 | [
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"gamma": 90
} | 227 | LaCo2 | hard_negative | false | null | 0 | 0.205877 | 0.181393 | true | [
"metallic"
] | null |
mp-569364 | [
"Be",
"Re"
] | [
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4,
4,
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4,
4,
4,
4,
4,
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4,
4,
4,
4,
4... | 184 | 2 | [
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"alpha": 90,
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"gamma": 90
} | 227 | Be22Re | hard_negative | false | null | 0 | 0 | -0.064765 | true | [
"metallic"
] | null |
mp-570113 | [
"Au",
"Bi"
] | [
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83,
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83,
83,
83,
83,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 2 | [
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[
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[
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[
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[
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[
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],
[
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0.75
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | BiAu2 | hard_negative | false | null | 0 | 0.000907 | 0.000907 | true | [
"metallic"
] | null |
mp-570436 | [
"Ca",
"Ir"
] | [
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20,
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20,
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20,
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
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[
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[
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[
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[
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[
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[
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... | {
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"c": 7.54231595993042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CaIr2 | hard_negative | false | null | 0 | 0 | -0.534671 | true | [
"metallic"
] | null |
mp-570543 | [
"Mg",
"Sn"
] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50
] | 24 | 2 | [
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[
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[
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[
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Mg2Sn | hard_negative | false | null | 0 | 0.219932 | 0.052834 | true | [
"metallic"
] | null |
mp-570657 | [
"Mg",
"Si"
] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
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[
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[
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[
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"c": 7.903357982635498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Mg2Si | hard_negative | false | null | 0 | 0.582613 | 0.474015 | true | [
"metallic"
] | null |
mp-570811 | [
"Pr",
"Re"
] | [
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59,
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59,
59,
59,
59,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] | 24 | 2 | [
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[
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[
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[
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[
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[
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[
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[
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... | {
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"b": 7.8383378982543945,
"c": 7.8383378982543945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PrRe2 | hard_negative | false | null | 0 | 0.098413 | 0.098413 | true | [
"metallic"
] | null |
mp-571084 | [
"Mn",
"Br"
] | [
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25,
25,
25,
25,
25,
25,
25,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 48 | 2 | [
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[
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],
[
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0... | {
"a": 10.961071014404297,
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"c": 10.961071014404297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | MnBr2 | general_inorganic | false | null | 1.5334 | 0.001927 | -1.167107 | false | [
"halide"
] | null |
mp-571090 | [
"Mn",
"Er"
] | [
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68,
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68,
68,
68,
68,
68,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24 | 2 | [
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[
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[
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[
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[
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],
[
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[
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0.5
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[
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],
[
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... | {
"a": 7.17898416519165,
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"c": 7.17898416519165,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ErMn2 | hard_negative | false | null | 0 | 0.0947 | -0.034601 | true | [
"metallic"
] | null |
mp-571183 | [
"Fe",
"Tm"
] | [
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69,
69,
69,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
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[
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[
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[
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[
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[
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[
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0.25
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[
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],
[
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... | {
"a": 7.237112522125244,
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"c": 7.237112522125244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TmFe2 | hard_negative | false | null | 0 | 0 | -0.140893 | true | [
"metallic"
] | null |
mp-571262 | [
"Ca",
"Rh"
] | [
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20,
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20,
20,
20,
20,
20,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
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[
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[
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[
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[
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[
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[
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],
[
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0
],
[
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... | {
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"c": 7.5144124031066895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CaRh2 | hard_negative | false | null | 0 | 0 | -0.437473 | true | [
"metallic"
] | null |
mp-571271 | [
"Tm",
"Pt"
] | [
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69,
69,
69,
69,
69,
69,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
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],
[
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[
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[
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[
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[
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[
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[
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],
[
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... | {
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"c": 7.592344284057617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TmPt2 | hard_negative | false | null | 0 | 0.089314 | -1.210272 | true | [
"metallic"
] | null |
mp-574438 | [
"Ru",
"Th"
] | [
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90,
90,
90,
90,
90,
90,
90,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24 | 2 | [
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],
[
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0,
0
],
[
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[
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[
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[
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[
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],
[
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0
],
[
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... | {
"a": 7.642794609069824,
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"c": 7.642794609069824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ThRu2 | hard_negative | false | null | 0 | 0.05484 | -0.310516 | true | [
"metallic"
] | null |
mp-582 | [
"Ce",
"Ir"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
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],
[
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[
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[
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[
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[
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[
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[
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],
[
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... | {
"a": 7.594509124755859,
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"c": 7.594509124755859,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CeIr2 | hard_negative | false | null | 0 | 0 | -0.794725 | true | [
"metallic"
] | null |
mp-583800 | [
"Cu",
"Zr"
] | [
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40,
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40,
40,
40,
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40,
40,
40,
40,
40,
40,
40,
40,
... | 96 | 2 | [
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[
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[
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[
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[
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],
[
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"c": 12.282995223999023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Zr2Cu | hard_negative | false | null | 0 | 0.065099 | -0.069023 | true | [
"metallic"
] | null |
mp-589 | [
"Fe",
"Tb"
] | [
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65,
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65,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
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[
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],
[
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],
[
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... | {
"a": 7.332241058349609,
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"c": 7.332241058349609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TbFe2 | hard_negative | false | null | 0 | 0 | -0.056237 | true | [
"metallic"
] | null |
mp-603 | [
"Be",
"Ag"
] | [
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4,
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4,
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4,
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47,
47,
47,
47,
47,
47,
47
] | 24 | 2 | [
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[
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],
[
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],
[
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0... | {
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"c": 6.3929314613342285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Be2Ag | hard_negative | false | null | 0 | 0.029721 | 0.029721 | true | [
"metallic"
] | null |
mp-607 | [
"Ru",
"Ce"
] | [
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58,
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58,
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58,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24 | 2 | [
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[
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[
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[
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[
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[
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[
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],
[
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],
[
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... | {
"a": 7.528689384460449,
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"c": 7.528689384460449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CeRu2 | hard_negative | false | null | 0 | 0 | -0.282104 | true | [
"metallic"
] | null |
mp-623827 | [
"Rh",
"Eu"
] | [
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63,
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63,
63,
63,
63,
63,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
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[
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],
[
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[
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[
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[
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[
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],
[
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],
[
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... | {
"a": 7.611823081970215,
"b": 7.611823081970215,
"c": 7.611823081970215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | EuRh2 | hard_negative | false | null | 0 | 0 | -0.491024 | true | [
"metallic"
] | null |
mp-632 | [
"Co",
"Tm"
] | [
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69,
69,
69,
69,
69,
69,
69,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.125,
0.125,
0.625
... | {
"a": 7.078901290893555,
"b": 7.078901290893555,
"c": 7.078901290893555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TmCo2 | hard_negative | false | null | 0 | 0 | -0.244958 | true | [
"metallic"
] | null |
mp-638586 | [
"Pd",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 128 | 2 | [
[
0.5,
0,
0
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.125,
0.375,
0.375
],
[
0... | {
"a": 12.804245948791504,
"b": 12.804245948791504,
"c": 12.804245948791504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Te3Pd13 | hard_negative | false | null | 0 | 0 | -0.212809 | true | [
"metallic"
] | null |
mp-646926 | [
"Ru",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24 | 2 | [
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.125,
0.375,
0.875
... | {
"a": 7.545694351196289,
"b": 7.545694351196289,
"c": 7.545694351196289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | GdRu2 | hard_negative | false | null | 0 | 0 | -0.218178 | true | [
"metallic"
] | null |
mp-647533 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 112 | 2 | [
[
0.11990933120250702,
0.11990933120250702,
0.3800906538963318
],
[
0.13009066879749298,
0.8699093461036682,
0.13009066879749298
],
[
0.3800906538963318,
0.11990933120250702,
0.11990933120250702
],
[
0.3800906538963318,
0.3800906538963318,
0.38009065389633... | {
"a": 11.093870162963867,
"b": 11.093870162963867,
"c": 11.093870162963867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Sb2O5 | hard_negative | false | null | 0 | 1.088758 | -0.659276 | true | [
"oxide",
"metallic"
] | null |
mp-669699 | [
"Ni",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
... | 96 | 2 | [
[
0.16055166721343994,
0.8394483327865601,
0.16055166721343994
],
[
0.5,
0,
0.3155510127544403
],
[
0.6605516672134399,
0.16055166721343994,
0.33944833278656006
],
[
0.25,
0.25,
0.4344489872455597
],
[
0.08944833278656006,
0.41055166721343994,
... | {
"a": 11.930062294006348,
"b": 11.930062294006348,
"c": 11.930062294006348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Nb5Ni | hard_negative | false | null | 0 | 0.213458 | 0.139003 | true | [
"metallic"
] | null |
mp-670 | [
"Co",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
... | {
"a": 6.791679382324219,
"b": 6.791679382324219,
"c": 6.791679382324219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NbCo2 | hard_negative | false | null | 0 | 0.018882 | -0.127613 | true | [
"metallic"
] | null |
mp-673 | [
"Ni",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.875,
0.375,
0.625
... | {
"a": 7.065722465515137,
"b": 7.065722465515137,
"c": 7.065722465515137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | HoNi2 | hard_negative | false | null | 0 | 0 | -0.45933 | true | [
"metallic"
] | null |
mp-675 | [
"Zr",
"W"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 24 | 2 | [
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.125,
0.875
... | {
"a": 7.6385345458984375,
"b": 7.6385345458984375,
"c": 7.6385345458984375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ZrW2 | hard_negative | false | null | 0 | 0 | -0.139601 | true | [
"metallic"
] | null |
mp-695 | [
"Ti",
"Co"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.875,
0.875
... | {
"a": 6.688803672790527,
"b": 6.688803672790527,
"c": 6.688803672790527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TiCo2 | hard_negative | false | null | 0 | 0.050516 | -0.220888 | true | [
"metallic"
] | null |
mp-7105 | [
"Si",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
... | {
"a": 7.730298042297363,
"b": 7.730298042297363,
"c": 7.730298042297363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NdSi2 | hard_negative | false | null | 0 | 0.311644 | -0.325625 | true | [
"metallic"
] | null |
mp-715 | [
"Zr",
"Ir"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.875,
0.375
... | {
"a": 7.437337875366211,
"b": 7.437337875366211,
"c": 7.437337875366211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ZrIr2 | hard_negative | false | null | 0 | 0.078247 | -0.811839 | true | [
"metallic"
] | null |
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